unrestrictedorbitals

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Turbomole control file
id	unrestrictedorbitals
name	Unrestricted orbitals sections
pattern	\s*\u0024(alpha|beta)\sshells.*
endPattern	\s*\u0024.*
endPattern2	~
repeat	*
xml:base	orbitals/unrestricted.xml

Input

 $alpha shells
 a1      1-57                                   ( 1 )
 a2      1-32                                   ( 1 )
 e       1-84                                   ( 1 )
 $beta shells   

Input

 $beta shells
 a1      1-57                                   ( 1 )
 a2      1-32                                   ( 1 )
 e       1-84                                   ( 1 )
 $scfiterlimit       50     

Output text

<comment class="example.output" id="unrestrictedorbitals">
     <module cmlx:templateRef="unrestrictedorbitals">
         <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
         <array dataType="xsd:string" dictRef="t:label" size="3">a1 a2 e</array>
         <array dataType="xsd:string" dictRef="t:mosrange" size="3">1-57 1-32 1-84</array>
      </module>
    </comment>

Output text

<comment class="example.output" id="unrestrictedorbitals2">   
      <module cmlx:templateRef="unrestrictedorbitals">
         <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
         <array dataType="xsd:string" dictRef="t:label" size="3">a1 a2 e</array>
         <array dataType="xsd:string" dictRef="t:mosrange" size="3">1-57 1-32 1-84</array>
      </module>   
    </comment>

Template definition

<record id="spinType">\s*\u0024&#123;A,t:spintype&#125;\sshells.*</record>
<record repeat="*" makeArray="true">&#123;A,t:label&#125;&#123;X,t:mosrange&#125;\(.*\).*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list" />